N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 463655
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H21N5O2/c1-12-21-17-11-26-18-6-4-3-5-13(18)7-16(17)19(22-12)20-9-14-8-15(10-25-2)24-23-14/h3-6,8H,7,9-11H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: SJTKIKJSUNQDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.779533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3457632
• LogD (pH = 7.4): 2.4143183
• Log P: 2.4152846
• 摩尔折射率: 101.3092 cm^3
• 极化性: 37.202076 Å^3
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -4.46
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 5